226 citations · 695 across the 31 of their papers we have counts for
3 papers · 1 filter
Accelerating the identification of informative reduced representations of proteins with deep learning for graphs
Federico Errica, Marco Giulini, Davide Bacciu +3
The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explos…
An information theory-based approach for optimal model reduction of biomolecules
Marco Giulini, Roberto Menichetti, M. Scott Shell +1
In the theoretical modelling of a physical system a crucial step consists in the identification of those degrees of freedom that enable a synthetic, yet informative representation…
Ligand-protein interactions in lysozyme investigated through a dual-resolution model
Raffaele Fiorentini, Kurt Kremer, Raffaello Potestio
A fully atomistic modelling of biological macromolecules at relevant length- and time-scales is often cumbersome or not even desirable, both in terms of computational effort requir…